[gmx-users] atom types of hydrogens
jalemkul at vt.edu
Tue Apr 9 17:38:52 CEST 2019
On 4/9/19 11:26 AM, boshra.moradi.61 wrote:
> Dear all,
> i'm new om gromacs and my molecule is D-glucosamine.i introduced it via
> inserting in aminoacids.rtp file.my question is how nominate four
> H-atoms . i want atomtypes.atp to find the atometype of these four atoms
> but i didn't find.i want you to guide me about this problem,could you
Most force fields should already have parameters for such a species. In
any case, the information in the .atp file is likely inadequate but you
can make the assignments based on the same moieties in residues defined
within the .rtp file.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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